tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

C15H27NO9 — CID 175567331

IUPACtert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)OC(C)(C)C)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C15H27NO9/c1-7(18)16-10-8(19)5-15(23,13(22)25-14(2,3)4)24-12(10)11(21)9(20)6-17/h8-12,17,19-21,23H,5-6H2,1-4H3,(H,16,18)/t8-,9?,10+,11?,12+,15?/m0/s1
InChIKeyUJGROWMICNHUJM-FMEPWBSSSA-N
MW365.38 g/mol
LogP-2.61
Rot. Bonds5

About tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (PubChem CID 175567331) has the molecular formula C15H27NO9 and a molecular weight of 365.38 g/mol. Its IUPAC name is tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
PubChem CID175567331
Molecular FormulaC15H27NO9
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC Nametert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)OC(C)(C)C)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C15H27NO9/c1-7(18)16-10-8(19)5-15(23,13(22)25-14(2,3)4)24-12(10)11(21)9(20)6-17/h8-12,17,19-21,23H,5-6H2,1-4H3,(H,16,18)/t8-,9?,10+,11?,12+,15?/m0/s1
InChIKeyUJGROWMICNHUJM-FMEPWBSSSA-N
XLogP-2.61
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.38
LogP ≤ 5-2.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate with MolForge

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Related Compounds

fluoro (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 174745852
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 139533948
ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
N-[(2R,3R,4S,6S)-6-(2,2-dimethylpropanoyl)-4,6-dihydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-3-yl]acetamide
CID 58201998
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The IUPAC name of tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (CID 175567331) is tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The canonical SMILES for tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is CC(=O)N[C@@H]1[C@@H](O)CC(O)(C(=O)OC(C)(C)C)O[C@H]1C(O)C(O)CO.
What is the InChIKey of tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
The InChIKey is UJGROWMICNHUJM-FMEPWBSSSA-N. The full InChI is InChI=1S/C15H27NO9/c1-7(18)16-10-8(19)5-15(23,13(22)25-14(2,3)4)24-12(10)11(21)9(20)6-17/h8-12,17,19-21,23H,5-6H2,1-4H3,(H,16,18)/t8-,9?,10+,11?,12+,15?/m0/s1.
What are the key properties of tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?
tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate has a molecular weight of 365.38 g/mol, XLogP of -2.61, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 175567331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).